From Atoms to Liquids

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Chemical Modeling by Alan Hinchliffe

Book Description

Chemical Modeling: From Atoms to Liquids examines materials in terms of the basic properties of atoms, molecules and polymer chains. In particular, the interactions between these fundamental building blocks and the intermolecular and intramolecular potentials are examined. Fundamental theories of the constituent particles are covered, introducing and developing classical mechanics and quantum mechanics from basics. These theories are then applied to modeling, developing models from both classical mechanics and quantum mechanics. The book aims to make this subject both appealing and relevant, whilst avoiding excessive mathematical rigour. Carefully structured, the text starts by introducing classical, quantum and statistical mechanics, before moving on to cover the modeling of solids, gases and liquids. To bring the subject alive, many real life examples and applications have been included. This book brings together the often scattered and diffuse background information that is essential for a full understanding of chemical modeling.
FEATURES Assumes no prior knowledge of modeling Brings together all the background information that a reader needs to know to fully understand modeling Develops classical and quantum mechanical theories from basics Avoids unnecessary mathematical rigour Includes a detailed mathematical 'Toolbox' as a ready reference Includes brief descriptions and web addresses of key software packages CONTENTS: Introduction; Acknowledgements; Software Packages; Describing Macroscopic Systems; Thermodynamics; Resume of Classical Mechanics; Modeling Simple Solids (I); Introduction to Quantum Mechanics; Electric Multipoles, Polarizabilities and Intermolecular Forces; Some Statistical Ideas; Applications of the Boltzmann Distribution; Modeling Simple Solids (II); Molecular Mechanics: Molecular Dynamics and Monte Carlo Techniques; The Ideal Monatomic Gas; Quantum Gases; Introduction to Statistical Thermodynamics; Modeling Atoms; Diatomics; Quantum Modeling of Larger Systems; Describing Electron Correlation; The Band Theory of Solids; Modeling Polymeric Materials; Modeling Liquids; Appendices; Suggestions for Further Reading; Index.

Other Editions...

Books By Author Alan Hinchliffe

Updated to appeal to today's student, Molecular Modeling for Beginners, Second Edition provides a concise, basic introduction to this evolving and developing field. This carefully structured textbook includes many real chemical applications combined with worked problems and solutions in each chapter.

Molecular modeling is the application of mathematical models to molecules in order to study their structure. The majority of molecular modeling is now performed using computer programs and is a valuable tool for chemists, materials scientist, biochemists and chemical physicists.

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